2-[(cyclopropylmethyl)amino]acetic acid

• ChemBase ID: 259123
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1CC1CNCC(=O)O
• Canonical SMILES: OC(=O)CNCC1CC1
• InChI: InChI=1S/C6H11NO2/c8-6(9)4-7-3-5-1-2-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: JOWMUWBEMDOCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)amino]acetic acid
• IUPAC Traditional name: [(cyclopropylmethyl)amino]acetic acid
• Synonyms: 2-[(cyclopropylmethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD11185552
• PubChem SID: 164315033
• PubChem CID: 3250245

CALCULATED PROPERTIES

• Acid pKa: 2.1067514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4058447
• LogD (pH = 7.4): -2.4059536
• Log P: -2.405752
• Molar Refractivity: 32.72 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -2.151

Product Information

• Purity: 95%